2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C53H34N2O2S — CID 142502845

IUPAC2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=Cc1oc2c(-c3cccc(-c4cccc5c4sc4c(-c6ccccc6)nc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)nc45)c3)cccc2c1/C=C\C
InChIInChI=1S/C53H34N2O2S/c1-3-15-40-42-26-12-23-37(49(42)56-45(40)4-2)33-18-10-20-35(30-33)39-25-14-28-44-48-52(58-51(39)44)47(32-16-6-5-7-17-32)54-53(55-48)36-21-11-19-34(31-36)38-24-13-27-43-41-22-8-9-29-46(41)57-50(38)43/h3-31H,2H2,1H3/b15-3-
InChIKeyJQXXEEVOQUDJNL-CQPUUCJISA-N
MW762.93 g/mol
LogP15.50
Rot. Bonds7

About 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142502845) has the molecular formula C53H34N2O2S and a molecular weight of 762.93 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142502845
Molecular FormulaC53H34N2O2S
Molecular Weight762.93 g/mol
Exact Mass762.23
IUPAC Name2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=Cc1oc2c(-c3cccc(-c4cccc5c4sc4c(-c6ccccc6)nc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)nc45)c3)cccc2c1/C=C\C
InChIInChI=1S/C53H34N2O2S/c1-3-15-40-42-26-12-23-37(49(42)56-45(40)4-2)33-18-10-20-35(30-33)39-25-14-28-44-48-52(58-51(39)44)47(32-16-6-5-7-17-32)54-53(55-48)36-21-11-19-34(31-36)38-24-13-27-43-41-22-8-9-29-46(41)57-50(38)43/h3-31H,2H2,1H3/b15-3-
InChIKeyJQXXEEVOQUDJNL-CQPUUCJISA-N
XLogP15.50
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128920
2-(3-dibenzofuran-4-ylphenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 129128925
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978236
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159276676
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148520019
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 160535133

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142502845) is 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C=Cc1oc2c(-c3cccc(-c4cccc5c4sc4c(-c6ccccc6)nc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)nc45)c3)cccc2c1/C=C\C.
What is the InChIKey of 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JQXXEEVOQUDJNL-CQPUUCJISA-N. The full InChI is InChI=1S/C53H34N2O2S/c1-3-15-40-42-26-12-23-37(49(42)56-45(40)4-2)33-18-10-20-35(30-33)39-25-14-28-44-48-52(58-51(39)44)47(32-16-6-5-7-17-32)54-53(55-48)36-21-11-19-34(31-36)38-24-13-27-43-41-22-8-9-29-46(41)57-50(38)43/h3-31H,2H2,1H3/b15-3-.
What are the key properties of 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 762.93 g/mol, XLogP of 15.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142502845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).